4-Hydroxytamoxifen

C26H29NO2 — CID 449459

IUPAC4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
InChIInChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
InChIKeyTXUZVZSFRXZGTL-QPLCGJKRSA-N
MW387.50 g/mol
LogP6.80
Rot. Bonds8

About 4-Hydroxytamoxifen

4-Hydroxytamoxifen (PubChem CID 449459) has the molecular formula C26H29NO2 and a molecular weight of 387.50 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-Hydroxytamoxifen
PubChem CID449459
Molecular FormulaC26H29NO2
Molecular Weight387.50 g/mol
Exact Mass387.22
IUPAC Name4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
InChIInChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
InChIKeyTXUZVZSFRXZGTL-QPLCGJKRSA-N
XLogP6.80
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity493

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Tamoxifen
CID 2733526
Enclomiphene
CID 1548953
Clomiphene
CID 2800
Zuclomiphene
CID 1548955
Phenyltoloxamine
CID 7077
Toremifene
CID 3005573
4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenyl-1-buten-1-yl)phenol
CID 63062
Droloxifene
CID 3033767
Endoxifen
CID 10090750
Nafoxidine
CID 4416
Lasofoxifene
CID 216416
(E)-4-Hydroxytamoxifen
CID 5352135

Frequently Asked Questions

What is the IUPAC name of 4-Hydroxytamoxifen?
The IUPAC name of 4-Hydroxytamoxifen (CID 449459) is 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-Hydroxytamoxifen?
The canonical SMILES for 4-Hydroxytamoxifen is CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3.
What is the InChIKey of 4-Hydroxytamoxifen?
The InChIKey is TXUZVZSFRXZGTL-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-.
What are the key properties of 4-Hydroxytamoxifen?
4-Hydroxytamoxifen has a molecular weight of 387.50 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Hydroxytamoxifen is sourced from PubChem (CID 449459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).